High-entropy catalysts
From active-site models to machine-learning accelerated screening and open materials databases.
DFTMLHEA
CECC · Chulalongkorn University Bangkok, Thailand
High-Performance Computing Unit
We connect atoms,
catalysts and processes.
A computational catalysis group designing materials across scales—from electronic structure and active sites to reaction networks and catalytic processes.
01 / Mission
Catalysis is not a collection of isolated calculations. We reveal the connections—between mechanism, material, experiment and scale—so that each study becomes a platform for the next.
02 / Research
Three questions.
One connected programme.
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Catalyst life & deactivation
Following surfaces as they restructure, coke, leach and recover under realistic reaction conditions.
AIMDKineticsStability
Energy & carbon reactions
Mechanistic design for CO₂ conversion, water splitting, methane reforming and the water–gas shift reaction.
CO₂RRHER/OERWGSR
HCU Group · May 202605 / People
A collaborative group,
built across disciplines.
Computational scientists, chemical engineers and experimental collaborators working across Chulalongkorn, Thailand and international partner institutions.
Meet the group ↗